[(5-fluoro-1H-indol-2-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 473664
• Molecular Formular: C18H21FN4S
• Molecular Mass: 344.4495432
• Monoisotopic Mass: 344.14709591
• SMILES: c1(ncc(s1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)N1CCCC1
• Canonical SMILES: CN(Cc1[nH]c2c(c1)cc(cc2)F)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H21FN4S/c1-22(11-15-9-13-8-14(19)4-5-17(13)21-15)12-16-10-20-18(24-16)23-6-2-3-7-23/h4-5,8-10,21H,2-3,6-7,11-12H2,1H3
• InChIKey: CTWCKBKWPMYGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7207104
• LogD (pH = 7.4): 3.3886905
• Log P: 3.7899044
• Molar Refractivity: 96.8291 cm^3
• Polarizability: 37.36244 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.43
• LOG S: -2.78
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5